CID 2993

Dequalinium

Structural Information

Molecular Formula
C30H40N4
SMILES
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
InChI
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKey
PCSWXVJAIHCTMO-UHFFFAOYSA-P
Compound name
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

341
References

7466
Patents

456.3253 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33258 219.1
[M+Na]+ 479.31452 238.8
[M+NH4]+ 474.35912 228.7
[M+K]+ 495.28846 227.9
[M-H]- 455.31802 229.4
[M+Na-2H]- 477.29997 227.9
[M]+ 456.32475 225.8
[M]- 456.32585 225.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe